Chemformer: a pre-trained transformer for computational chemistry Jan 31, 2022 Computational chemistry Retrosynthesis
Code Code Available 2SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints May 2, 2024 Diversity Drug Design
Code Code Available 2RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets Jun 26, 2024 Retrosynthesis Single-step retrosynthesis
Code Code Available 2Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models Jun 13, 2023 Catalytic activity prediction Chemical-Disease Interaction Extraction
Code Code Available 2BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning Feb 27, 2024 Drug Discovery Forward reaction prediction
Code Code Available 2Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search Jul 8, 2024 Retrosynthesis valid
Code Code Available 1Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction Apr 7, 2021 Retrosynthesis Single-step retrosynthesis
Code Code Available 1Leveraging Large Language Models as Knowledge-Driven Agents for Reliable Retrosynthesis Planning Jan 15, 2025 Knowledge Graphs Retrieval
Code Code Available 1RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions Sep 15, 2021 Diversity Retrosynthesis
Code Code Available 1Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge Oct 28, 2024 Retrieval Retrosynthesis
Code Code Available 1RetroXpert: Decompose Retrosynthesis Prediction like a Chemist Nov 4, 2020 Graph Neural Network Prediction
Code Code Available 1G^2Retro as a Two-Step Graph Generative Models for Retrosynthesis Prediction Jun 10, 2022 Retrosynthesis Vocal Bursts Valence Prediction
Code Code Available 1Dual-view Molecule Pre-training Jun 17, 2021 Molecular Property Prediction Property Prediction
Code Code Available 1Leveraging Reaction-aware Substructures for Retrosynthesis Analysis Apr 12, 2022 Decision Making Machine Translation
Code Code Available 1Retrosynthesis Prediction with Conditional Graph Logic Network Jan 6, 2020 Prediction Retrosynthesis
Code Code Available 1Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis Sep 27, 2023 Benchmarking Graph Generation
Code Code Available 1Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Oct 3, 2021 Molecular Property Prediction Property Prediction
Code Code Available 1O-GNN: Incorporating Ring Priors into Molecular Modeling May 1, 2023 Drug Design Graph Regression
Code Code Available 1A Model to Search for Synthesizable Molecules Jun 12, 2019 model Retrosynthesis
Code Code Available 1Re-evaluating Retrosynthesis Algorithms with Syntheseus Oct 30, 2023 Benchmarking Multi-step retrosynthesis
Code Code Available 1Retro-fallback: retrosynthetic planning in an uncertain world Oct 13, 2023 Retrosynthesis
Code Code Available 1Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer Jan 29, 2022 Retrosynthesis
Code Code Available 1Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention Aug 5, 2021 Retrosynthesis Single-step retrosynthesis
Code Code Available 1Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction Mar 22, 2022 Chemical Reaction Prediction Prediction
Code Code Available 1UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment Mar 25, 2024 Graph-to-Sequence molecular representation
Code Code Available 1DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis May 22, 2024 Diversity Mixture-of-Experts
Code Code Available 1Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables Aug 10, 2022 Decoder Drug Discovery
Code Code Available 1MechRetro is a chemical-mechanism-driven graph learning framework for interpretable retrosynthesis prediction and pathway planning Oct 6, 2022 Drug Discovery Graph Learning
Code Code Available 1ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback May 29, 2023 Decision Making Drug Discovery
Code Code Available 1FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning Sep 30, 2022 Drug Discovery In-Context Learning
Code Code Available 1Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Jun 27, 2020 Decoder Graph Attention
Code Code Available 1Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction Oct 19, 2021 Data Augmentation Graph-to-Sequence
Code Code Available 1A Bayesian algorithm for retrosynthesis Mar 6, 2020 Bayesian Inference Combinatorial Optimization
Code Code Available 1GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation Jan 14, 2025 molecular representation Retrosynthesis
Code Code Available 1State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis Mar 5, 2020 Data Augmentation Memorization
Code Code Available 1Retrosynthetic Planning with Dual Value Networks Jan 31, 2023 Drug Discovery Multi-step retrosynthesis
Code Code Available 1MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editing May 20, 2023 Retrosynthesis
Code Code Available 1ImDrug: A Benchmark for Deep Imbalanced Learning in AI-aided Drug Discovery Sep 16, 2022 Drug Discovery Fairness
Code Code Available 1Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks Jan 15, 2022 Retrosynthesis Single-step retrosynthesis
Code Code Available 1Learning Graph Models for Retrosynthesis Prediction Jun 12, 2020 Prediction Retrosynthesis
Code Code Available 1Predictive Chemistry Augmented with Text Retrieval Dec 8, 2023 molecular representation Retrieval
Code Code Available 1ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining May 23, 2024 Molecule Captioning Prediction
Code Code Available 1RetroBridge: Modeling Retrosynthesis with Markov Bridges Aug 30, 2023 Heuristic Search Multi-step retrosynthesis
Code Code Available 1Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning May 5, 2025 Drug Design Drug Discovery
— Unverified 0Energy-based View of Retrosynthesis Jul 14, 2020 Drug Discovery Retrosynthesis
— Unverified 0ASKCOS: an open source software suite for synthesis planning Jan 3, 2025 Decision Making Prediction
— Unverified 0BioNavi-NP: Biosynthesis Navigator for Natural Products May 26, 2021 Retrosynthesis
— Unverified 0Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning Aug 10, 2023 Retrosynthesis Single-step retrosynthesis
— Unverified 0BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction Aug 19, 2024 Drug Discovery Language Modelling
— Unverified 0MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction Sep 27, 2022 Drug Discovery Graph Generation
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